598-10-7|Cyclopropane-1,1-dicarboxylic acid

Introduction

CAS No. :	598-10-7	MDL No. :	MFCD00013727
Formula :	C5H6O4	Boiling Point :	-
Linear Structure Formula :	(CH2)2C(COOH)2	InChI Key :	FDKLLWKMYAMLIF-UHFFFAOYSA-N
M.W :	130.10	Pubchem ID :	69017
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.6
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	27.32
TPSA :	74.6 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.45
Log Po/w (XLOGP3) :	-0.17
Log Po/w (WLOGP) :	-0.13
Log Po/w (MLOGP) :	-0.52
Log Po/w (SILICOS-IT) :	-0.12
Consensus Log Po/w :	-0.1

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-0.41
Solubility :	50.9 mg/ml ; 0.391 mol/l
Class :	Very soluble
Log S (Ali) :	-0.94
Solubility :	14.9 mg/ml ; 0.114 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.59
Solubility :	507.0 mg/ml ; 3.9 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.18

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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